ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate

C15H21N3O5 — CID 94653303

IUPACethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=O)NC[C@H]2COCCO2)cc1
InChIInChI=1S/C15H21N3O5/c1-2-22-15(20)18-12-5-3-11(4-6-12)17-14(19)16-9-13-10-21-7-8-23-13/h3-6,13H,2,7-10H2,1H3,(H,18,20)(H2,16,17,19)/t13-/m0/s1
InChIKeyBNKJJXGZVJTEDH-ZDUSSCGKSA-N
MW323.35 g/mol
LogP1.79
Rot. Bonds5

About ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate

ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate (PubChem CID 94653303) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
PubChem CID94653303
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nameethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(=O)NC[C@H]2COCCO2)cc1
InChIInChI=1S/C15H21N3O5/c1-2-22-15(20)18-12-5-3-11(4-6-12)17-14(19)16-9-13-10-21-7-8-23-13/h3-6,13H,2,7-10H2,1H3,(H,18,20)(H2,16,17,19)/t13-/m0/s1
InChIKeyBNKJJXGZVJTEDH-ZDUSSCGKSA-N
XLogP1.79
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(2-methoxyphenoxy)phenyl]urea
CID 94652910
4-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-N-ethyl-N-phenylbenzamide
CID 97283753
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114292
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
CID 94655499
1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 167920742

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate (CID 94653303) is ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC(=O)NC[C@H]2COCCO2)cc1.
What is the InChIKey of ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate?
The InChIKey is BNKJJXGZVJTEDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-2-22-15(20)18-12-5-3-11(4-6-12)17-14(19)16-9-13-10-21-7-8-23-13/h3-6,13H,2,7-10H2,1H3,(H,18,20)(H2,16,17,19)/t13-/m0/s1.
What are the key properties of ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate?
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate is sourced from PubChem (CID 94653303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).